Abstract
A hybrid modeling strategy using readily assigned Nuclear Overhauser Effect (NOE) data and main chain N-O contact information from homology template proteins is suggested. They are designed to be complementary. The strategy yields structures with reasonable root-mean square distance (RMSD) and NOE violation. When compared to homology-modeled structures, the hybrid-modeled structures are better in terms of RMSD, RMS NOE violation, and protein-like scores, although the number of used restraints is smaller than the homology modeling. The structure itself can be used as a theoretically modeled structure and also as a starting point for further NOE data assignment in structure determination.
| Original language | English |
|---|---|
| Pages (from-to) | 190-194 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 554 |
| DOIs | |
| State | Published - 3 Dec 2012 |
Bibliographical note
Funding Information:This Letter is supported by Grants from the ‘ Korean Research Institute of Bioscience and Biotechnology Research Initiative Program ’; and the Korean Ministry of Education, Science and Technology (MEST) under Grant numbers 2012R1A1A2002676 . S.S. acknowledges support by the National Research Foundation of Korea (NRF) Grants funded by the Korea government (MEST) (Nos. 2007-0056343 and 2009-0079594 ). PLSI supercomputing resources of Korea Institute of Sciences and Technology Information support this Letter.